2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C29H29F8NO2 — CID 24963978

About 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 24963978) has the molecular formula C29H29F8NO2 and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
• PubChem CID: 24963978
• Molecular Formula: C29H29F8NO2
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.21
• IUPAC Name: 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
• SMILES: CC(C)(C)C[C@@H](C#Cc1ccc(C(F)(F)F)cc1)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H29F8NO2/c1-26(2,3)17-22(13-6-18-4-9-20(10-5-18)28(32,33)34)38-15-14-27(30,31)23(16-24(39)40)25(38)19-7-11-21(12-8-19)29(35,36)37/h4-5,7-12,22-23,25H,14-17H2,1-3H3,(H,39,40)/t22-,23-,25?/m1/s1
• InChIKey: DUDUEAMQHJJJLH-PSJAQFSKSA-N
• XLogP: 8.05
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 24963978) is 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CC(C)(C)C[C@@H](C#Cc1ccc(C(F)(F)F)cc1)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

The InChIKey is DUDUEAMQHJJJLH-PSJAQFSKSA-N. The full InChI is InChI=1S/C29H29F8NO2/c1-26(2,3)17-22(13-6-18-4-9-20(10-5-18)28(32,33)34)38-15-14-27(30,31)23(16-24(39)40)25(38)19-7-11-21(12-8-19)29(35,36)37/h4-5,7-12,22-23,25H,14-17H2,1-3H3,(H,39,40)/t22-,23-,25?/m1/s1.

What are the key properties of 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?

2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 575.54 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-1-[(3S)-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]hex-1-yn-3-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 24963978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).